CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI241_s0 (55)

Formula C₁₀H₁₈O₃

MW 186.25

InChIKey QJXGZJIBSSFJPK-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 1.6719

PSA 57.53

MR 52.6436

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.99286

PM7_Total_Energy_ev -2357.79138

PM7_Electronic_Energy_ev -13736.08691

PM7_Dipole_Debye 3.28407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 238.62

PM7_COSMO_Volue_cubic_ang 256.58

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 1.9047310265723572

OPENEYE_Name (2~{R},5~{S})-5-(hydroxymethyl)-2,6-dimethyl-hept-6-enoic acid

SMILES C=C(C)C(CCC(C(=O)O)C)CO

Canonical_SMILES OC[C@H](C(=C)C)CC[C@H](C(=O)O)C

InChI 1/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1

AuxInfo 1/1/N:1,4,5,7,6,8,2,10,9,3,13,11,12/E:(12,13)/F:1,4,5,7,6,8,2,10,9,3,13,12,11/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s6;;s2s6s8;s3s5s7;d3;s3;s8;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;/rC:;1,0,0;-.5981,-3.2321,0;1.5,.866,0;-1.9641,-2.866,0;.634,-1.366,0;-.2321,-1.866,0;2.366,-.366,0;1.5,-.866,0;-1.0981,-2.366,0;-1.0981,-4.0981,0;.4019,-3.2321,0;3.2321,.134,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-2.3971,-3.116,0;.884,-1.799,0;.384,-.933,0;-.4821,-1.433,0;.0179,-2.299,0;2.616,-.799,0;2.116,.067,0;1.75,-1.299,0;-1.3481,-1.933,0;.6519,-3.6651,0;3.6651,-.116,0;

Duplicates ChEBI241_s0;ChEBI242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI241_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI241_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI241_s0.sdf

Formula	C₁₀H₁₈O₃
MW	186.25
InChIKey	QJXGZJIBSSFJPK-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	1.6719
PSA	57.53
MR	52.6436
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.99286
PM7_Total_Energy_ev	-2357.79138
PM7_Electronic_Energy_ev	-13736.08691
PM7_Dipole_Debye	3.28407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	238.62
PM7_COSMO_Volue_cubic_ang	256.58
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	1.9047310265723572
OPENEYE_Name	(2~{R},5~{S})-5-(hydroxymethyl)-2,6-dimethyl-hept-6-enoic acid
SMILES	C=C(C)C(CCC(C(=O)O)C)CO
Canonical_SMILES	OC[C@H](C(=C)C)CC[C@H](C(=O)O)C
InChI	1/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/t8-,9-/m1/s1
AuxInfo	1/1/N:1,4,5,7,6,8,2,10,9,3,13,11,12/E:(12,13)/F:1,4,5,7,6,8,2,10,9,3,13,12,11/rA:31cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s6;;s2s6s8;s3s5s7;d3;s3;s8;s1;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;/rC:;1,0,0;-.5981,-3.2321,0;1.5,.866,0;-1.9641,-2.866,0;.634,-1.366,0;-.2321,-1.866,0;2.366,-.366,0;1.5,-.866,0;-1.0981,-2.366,0;-1.0981,-4.0981,0;.4019,-3.2321,0;3.2321,.134,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-2.3971,-3.116,0;.884,-1.799,0;.384,-.933,0;-.4821,-1.433,0;.0179,-2.299,0;2.616,-.799,0;2.116,.067,0;1.75,-1.299,0;-1.3481,-1.933,0;.6519,-3.6651,0;3.6651,-.116,0;
Duplicates	ChEBI241_s0;ChEBI242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI241_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI241_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI241_s0.sdf